#2-methyl,9,10-anthraquinone        
#Agnes 10/09  
CONFLIST A2M        A2MBK A2M-1 A2MDM

NATOM    A2MDM      0
NATOM    A2MBK      0
NATOM    A2M-1      27

IATOM    A2M-1  C1  0
IATOM    A2M-1  H1  1
IATOM    A2M-1  C2  2
IATOM    A2M-1  C2M 3
IATOM    A2M-1  C3  4
IATOM    A2M-1  H3  5
IATOM    A2M-1  C4  6
IATOM    A2M-1  H4  7
IATOM    A2M-1  C5  8
IATOM    A2M-1  H5  9
IATOM    A2M-1  C6  10
IATOM    A2M-1  H6  11
IATOM    A2M-1  C7  12
IATOM    A2M-1  H7  13
IATOM    A2M-1  C8  14
IATOM    A2M-1  H8  15
IATOM    A2M-1  C9  16
IATOM    A2M-1  C10 17
IATOM    A2M-1  O9  18
IATOM    A2M-1  O10 19
IATOM    A2M-1  C11 20
IATOM    A2M-1  C12 21
IATOM    A2M-1  C13 22
IATOM    A2M-1  C14 23
IATOM    A2M-1 1H2M 24
IATOM    A2M-1 2H2M 25
IATOM    A2M-1 3H2M 26

ATOMNAME A2M-1    0  C1
ATOMNAME A2M-1    1  H1 
ATOMNAME A2M-1    2  C2 
ATOMNAME A2M-1    3  C2M
ATOMNAME A2M-1    4  C3 
ATOMNAME A2M-1    5  H3 
ATOMNAME A2M-1    6  C4 
ATOMNAME A2M-1    7  H4 
ATOMNAME A2M-1    8  C5 
ATOMNAME A2M-1    9  H5 
ATOMNAME A2M-1   10  C6 
ATOMNAME A2M-1   11  H6 
ATOMNAME A2M-1   12  C7 
ATOMNAME A2M-1   13  H7 
ATOMNAME A2M-1   14  C8 
ATOMNAME A2M-1   15  H8 
ATOMNAME A2M-1   16  C9 
ATOMNAME A2M-1   17  C10 
ATOMNAME A2M-1   18  O9
ATOMNAME A2M-1   19  O10
ATOMNAME A2M-1   20  C11
ATOMNAME A2M-1   21  C12
ATOMNAME A2M-1   22  C13 
ATOMNAME A2M-1   23  C14
ATOMNAME A2M-1   24 1H2M
ATOMNAME A2M-1   25 2H2M
ATOMNAME A2M-1   26 3H2M


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   A2M-1      0

PKA      A2M-1      0.0

ELECTRON A2M-1      1

EM       A2M-1      0.0

RXN      A2M-1      -15.292


#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  A2M-1  C1  sp2       0     H1  0     C2  0     C13
CONNECT  A2M-1  H1  s         0     C1                                
CONNECT  A2M-1  C2  sp2       0     C2M 0     C1  0     C3
CONNECT  A2M-1  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  A2M-1  C3  sp2       0     C2  0     H3  0     C4
CONNECT  A2M-1  H3  s         0     C3
CONNECT  A2M-1  C4  sp2       0     C3  0     H4  0     C14
CONNECT  A2M-1  H4  s         0     C4
CONNECT  A2M-1  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A2M-1  H5  s         0     C5
CONNECT  A2M-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A2M-1  H6  s         0     C6
CONNECT  A2M-1  C7  sp2       0     C8  0     C6  0     H7
CONNECT  A2M-1  H7  s         0     C7
CONNECT  A2M-1  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A2M-1  H8  s         0     C8
CONNECT  A2M-1  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A2M-1  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A2M-1  O9  s         0     C9
CONNECT  A2M-1  O10 s         0     C10
CONNECT  A2M-1  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A2M-1  C12 sp2       0     C11 0     C10 0     C5 
CONNECT  A2M-1  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A2M-1  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A2M-1 1H2M s         0     C2M
CONNECT  A2M-1 2H2M s         0     C2M
CONNECT  A2M-1 3H2M s         0     C2M


#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   A2M    C1  1.70
RADIUS   A2M    H1  1.00
RADIUS   A2M    C2  1.70
RADIUS   A2M    C2M 1.70
RADIUS   A2M    C3  1.70
RADIUS   A2M    H3  1.00
RADIUS   A2M    C4  1.70
RADIUS   A2M    H4  1.00
RADIUS   A2M    C5  1.70
RADIUS   A2M    H5  1.00
RADIUS   A2M    C6  1.70
RADIUS   A2M    H6  1.00
RADIUS   A2M    C7  1.70
RADIUS   A2M    H7  1.00
RADIUS   A2M    C8  1.70
RADIUS   A2M    H8  1.00
RADIUS   A2M    C9  1.70
RADIUS   A2M    C10 1.70
RADIUS   A2M    O9  1.40
RADIUS   A2M    O10 1.40
RADIUS   A2M    C11 1.70
RADIUS   A2M    C12 1.70
RADIUS   A2M    C13 1.70
RADIUS   A2M    C14 1.70
RADIUS   A2M   1H2M 1.00
RADIUS   A2M   2H2M 1.00
RADIUS   A2M   3H2M 1.00

#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity pop=chelpg scf(maxcycle=600)   Agnes 10/09
CHARGE   A2M-1  C1  -0.24
CHARGE   A2M-1  H1   0.12
CHARGE   A2M-1  C2   0.25
CHARGE   A2M-1  C2M -0.37
CHARGE   A2M-1  C3  -0.36
CHARGE   A2M-1  H3   0.14
CHARGE   A2M-1  C4  -0.00
CHARGE   A2M-1  H4   0.07
CHARGE   A2M-1  C5  -0.08
CHARGE   A2M-1  H5   0.08
CHARGE   A2M-1  C6  -0.16
CHARGE   A2M-1  H6   0.09
CHARGE   A2M-1  C7  -0.19
CHARGE   A2M-1  H7   0.09
CHARGE   A2M-1  C8  -0.04
CHARGE   A2M-1  H8   0.07
CHARGE   A2M-1  C9   0.28
CHARGE   A2M-1  C10  0.27
CHARGE   A2M-1  O9  -0.60
CHARGE   A2M-1  O10 -0.60
CHARGE   A2M-1  C11 -0.04
CHARGE   A2M-1  C12  0.01
CHARGE   A2M-1  C13  0.02
CHARGE   A2M-1  C14 -0.07
CHARGE   A2M-1 1H2M  0.08
CHARGE   A2M-1 2H2M  0.09
CHARGE   A2M-1 3H2M  0.09





#ParaNam|Res  |Atom|Param/toggle
TRANS    A2M          t

#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
#SPIN     A2M   0     C9 - C10- C1
#SPIN     A2M   1     C8 - C5 - C10
#SPIN     A2M   2     C1 - C4 - C9

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  A2M   0     C9 - C10  WHOLE_CONF
ROTAMER  A2M   1     C11- C13  WHOLE_CONF
